Force field design and molecular dynamics simulations of factor-inhibiting HIF-1 and its complex with known inhibitors: Implications for rational inhibitor design

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 2, 2010, Pages 221-228

  Park, Hwangseo ^a   Ko, Sungmin ^a   Jeon, Young Ho ^b,c  

^a Sejong University   (South Korea)

^b Korea Basic Science Institute (KBSI)   (South Korea)

^c University of Science and Technology (UST)   (South Korea)

Author keywords

Drug design; Factor inhibiting HIF 1; Force field development; Inhibitor; Molecular dynamics

Indexed keywords

2-OXOGLUTARATE; ACTIVE SITE; AQUEOUS SOLUTIONS; BULK SOLVENTS; COORDINATION ENVIRONMENT; COORDINATION POSITION; COORDINATION STRUCTURES; D-PHENYLALANINE; DRUG DESIGN; DYNAMIC PROPERTY; FACTOR-INHIBITING HIF-1; FERROUS ION; FORCE FIELD PARAMETERS; FORCE FIELDS; HIGH FLEXIBILITY; HIGH-AMPLITUDE MOTION; HYDROPHOBIC CONTACT; INHIBITOR; INHIBITOR DESIGN; MOLECULAR DYNAMICS SIMULATIONS; OCTAHEDRAL COORDINATION GEOMETRY; PHENYL GROUP; PHENYL RINGS; SELECTIVE INHIBITION; SELECTIVE INHIBITORS; SIDE CHAINS; SIDE-CHAIN; STRUCTURAL WATER; TWO-LOOP STRUCTURE; X RAY CRYSTAL STRUCTURES;

AMINO ACIDS; COORDINATION REACTIONS; DESIGN; DYNAMICS; IONS; MOLECULES; SOLUTIONS;

MOLECULAR DYNAMICS;

2 OXOGLUTARIC ACID; AMINO ACID; FERROUS ION; HYPOXIA INDUCIBLE FACTOR 1; N OXALYL DEXTRO PHENYLALANINE; N OXALYLGLYCINE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; ELECTRIC FIELD; GEOMETRY; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; X RAY CRYSTALLOGRAPHY;

AMINO ACIDS, DICARBOXYLIC; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; IRON; KETOGLUTARIC ACIDS; MOLECULAR DYNAMICS SIMULATION; REPRESSOR PROTEINS; TIME FACTORS;

EID: 77956284217     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.06.009     Document Type: Article

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